GENERAL INFO

Title: 000114973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 3 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1469.32944300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8478 2.7472 3.0331 7.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1991 -186.4178 -186.1190 4.7629 -6.6801 5.9299

JOB |

Energies

Energy Value Units
SCF Done: -1469.32944883 Eh
Zero-point correction 0.473586 Eh
Thermal correction to Energy 0.504191 Eh
Thermal correction to Enthalpy 0.505135 Eh
Thermal correction to Gibbs Free Energy 0.405161 Eh
Sum of electronic and zero-point Energies -1468.855863 Eh
Sum of electronic and thermal Energies -1468.825258 Eh
Sum of electronic and thermal Enthalpies -1468.824313 Eh
Sum of electronic and thermal Free Energies -1468.924288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8704 -2.5418 3.1651 7.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9409 -186.8484 -185.5941 6.3585 6.5820 -5.6112

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